Alternatived Products of [ 303186-19-8 ]
Product Details of [ 303186-19-8 ]
CAS No. : | 303186-19-8 |
MDL No. : | MFCD22376741 |
Formula : |
C21H13F7O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZTUBOAYBUBUTPH-UHFFFAOYSA-N |
M.W : |
414.32
|
Pubchem ID : | 58402371 |
Synonyms : |
|
Calculated chemistry of [ 303186-19-8 ]
Physicochemical Properties
Num. heavy atoms : |
29 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.14 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
92.41 |
TPSA : |
9.23 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.82 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.19 |
Log Po/w (XLOGP3) : |
7.05 |
Log Po/w (WLOGP) : |
9.57 |
Log Po/w (MLOGP) : |
7.4 |
Log Po/w (SILICOS-IT) : |
8.22 |
Consensus Log Po/w : |
7.29 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.98 |
Solubility : |
0.0000434 mg/ml ; 0.000000105 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.06 |
Solubility : |
0.000036 mg/ml ; 0.0000000869 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.88 |
Solubility : |
0.0000000551 mg/ml ; 0.0000000001 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.91 |
Safety of [ 303186-19-8 ]